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Compound Detail

CHEMBL3578214

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Nc1ncnc2c1c(-c1ccc(Cl)cc1)nn2CC(Cl)c1ccccc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3578214
Phase Preclinical
Structure Type MOL
InChI Key VMTZCKPMAFGPEN-UHFFFAOYSA-N
14
Targets
17
Activities
2
Assay Types
0
PK Parameters
20
Publications
0
Known Names

Molecular Properties

384.3
MW (Da)
4.71
ALogP
5
HBA
1
HBD
69.6
PSA (Ų)
0.52
QED
0
Ro5 Violations
4
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C19H15Cl2N5
MW 384.27
Aromatic Rings 4
Heavy Atoms 26
NP-Likeness -1.01

Activity Summary

IC50 13 meas. best 7.13
Ki 4 meas. best 7.16

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Tyrosine-protein kinase Fyn
CHEMBL1841
 Ki 7.16 6.98 70.0 2
NON-PROTEIN TARGET
CHEMBL3879801
 IC50 7.13 7.13 74.0 1
Tyrosine-protein kinase Blk
CHEMBL2250
 Ki 6.72 6.72 190.0 1
Tyrosine-protein kinase Lyn
CHEMBL3905
 Ki 6.72 6.72 190.0 1
K562
CHEMBL385
 IC50 6.25 6.25 560.0 1
MDA-MB-231
CHEMBL400
 IC50 5.43 5.43 3700.0 1
SU-DHL-8
CHEMBL4523562
 IC50 5.05 5.05 8870.0 1
DOHH-2
CHEMBL2366181
 IC50 4.94 4.94 11410.0 1
H9
CHEMBL614806
 IC50 4.87 4.87 13580.0 1
HH
CHEMBL2366310
 IC50 4.86 4.86 13900.0 1
Farage
CHEMBL4483236
 IC50 4.83 4.83 14940.0 1
FEPD
CHEMBL614866
 IC50 4.8 4.8 15760.0 1
SU-DHL-6
CHEMBL4296496
 IC50 4.67 4.67 21520.0 1
Unchecked
CHEMBL612545
 IC50 4.32 4.2933 47600.0 3

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Tyrosine-protein kinase Fyn Ki = 70.0 nM 7.16 Inhibition of human recombinant full-length Fyn using Src substrate peptide afte... 25923950
NON-PROTEIN TARGET IC50 = 74.0 nM 7.13 Anticancer activity against human U87 cells assessed as cell growth inhibition a... 25923950
Tyrosine-protein kinase Fyn Ki = 160.0 nM 6.8 Inhibition of recombinant full length N-terminal His6 tagged human FYN expressed... 31400706
Tyrosine-protein kinase Blk Ki = 190.0 nM 6.72 Inhibition of BLK (unknown origin) using KVEKIGEGTYGVVYK as substrate in presenc... 31400706
Tyrosine-protein kinase Lyn Ki = 190.0 nM 6.72 Inhibition of LYN (unknown origin) using KVEKIGEGTYGVVYK as substrate in presenc... 31400706
K562 IC50 = 560.0 nM 6.25 Antiproliferative activity against human K562 cells assessed as vitality after 7... 25923950
MDA-MB-231 IC50 = 3700.0 nM 5.43 Anticancer activity against human MDA-MB-231 cells assessed as cell growth inhib... 25923950
SU-DHL-8 IC50 = 8870.0 nM 5.05 Antiproliferative activity against human SUDHL8 cells assessed as reduction in c... 31400706
DOHH-2 IC50 = 11410.0 nM 4.94 Antiproliferative activity against human DOHH2 cells assessed as reduction in ce... 31400706
H9 IC50 = 13580.0 nM 4.87 Antiproliferative activity against human H9 cells assessed as reduction in cell ... 31400706
HH IC50 = 13900.0 nM 4.86 Antiproliferative activity against human HH cells assessed as reduction in cell ... 31400706
Farage IC50 = 14940.0 nM 4.83 Antiproliferative activity against human Farage cells assessed as reduction in c... 31400706
FEPD IC50 = 15760.0 nM 4.8 Antiproliferative activity against human FEPD cells assessed as reduction in cel... 31400706
SU-DHL-6 IC50 = 21520.0 nM 4.67 Antiproliferative activity against human SUDHL6 cells assessed as reduction in c... 31400706
Unchecked IC50 = 47600.0 nM 4.32 Cytotoxicity against human GCE28 cells derived from central tumor core of GBM pa... 32435367
Unchecked IC50 = 49800.0 nM 4.3 Cytotoxicity against human GIN28 cells derived from invasive region of GBM patie... 32435367
Unchecked IC50 = 54700.0 nM 4.26 Cytotoxicity against human GIN8 cells derived from invasive region of GBM patien... 32435367

Literature References

PubMed DOI Target Context # Activities
32435367 10.1021/acsmedchemlett.9b00530 Unchecked 9
25923950 10.1021/acs.jmedchem.5b00140 Tyrosine-protein kinase ABL1 6
25923950 10.1021/acs.jmedchem.5b00140 Tyrosine-protein kinase Fyn 4
31400706 10.1016/j.ejmech.2019.07.048 No relevant target 3
25923950 10.1021/acs.jmedchem.5b00140 No relevant target 3
25923950 10.1021/acs.jmedchem.5b00140 Liver microsome 3
25923950 10.1021/acs.jmedchem.5b00140 Proto-oncogene tyrosine-protein kinase Src 3
25923950 10.1021/acs.jmedchem.5b00140 Tyrosine-protein kinase Lck 2
25923950 10.1021/acs.jmedchem.5b00140 K562 2
25923950 10.1021/acs.jmedchem.5b00140 Cyclin-dependent kinase 5/CDK5 activator 1 2
25923950 10.1021/acs.jmedchem.5b00140 Tyrosine-protein kinase HCK 2
25923950 10.1021/acs.jmedchem.5b00140 Tyrosine-protein kinase Blk 1
25923950 10.1021/acs.jmedchem.5b00140 Serine/threonine-protein kinase Chk1 1
25923950 10.1021/acs.jmedchem.5b00140 Mast/stem cell growth factor receptor Kit 1
25923950 10.1021/acs.jmedchem.5b00140 Epidermal growth factor receptor 1
25923950 10.1021/acs.jmedchem.5b00140 Tyrosine-protein kinase Fgr 1
25923950 10.1021/acs.jmedchem.5b00140 NON-PROTEIN TARGET 1
25923950 10.1021/acs.jmedchem.5b00140 Glycogen synthase kinase-3 beta 1
25923950 10.1021/acs.jmedchem.5b00140 ADMET 1
25923950 10.1021/acs.jmedchem.5b00140 Unchecked 1

Data from ChEMBL 36 via Core Engine